3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C15H14Cl2N4OS2 — CID 45129586

IUPAC3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCc3ccc(Cl)cc3Cl)nn2c1=O
InChIInChI=1S/C15H14Cl2N4OS2/c1-15(2,3)11-12(22)21-13(19-18-11)24-14(20-21)23-7-8-4-5-9(16)6-10(8)17/h4-6H,7H2,1-3H3
InChIKeyRATKZYCQNNFTNV-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.44
Rot. Bonds3

About 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 45129586) has the molecular formula C15H14Cl2N4OS2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID45129586
Molecular FormulaC15H14Cl2N4OS2
Molecular Weight401.34 g/mol
Exact Mass400.00
IUPAC Name3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCc3ccc(Cl)cc3Cl)nn2c1=O
InChIInChI=1S/C15H14Cl2N4OS2/c1-15(2,3)11-12(22)21-13(19-18-11)24-14(20-21)23-7-8-4-5-9(16)6-10(8)17/h4-6H,7H2,1-3H3
InChIKeyRATKZYCQNNFTNV-UHFFFAOYSA-N
XLogP4.44
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 45129586) is 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(SCc3ccc(Cl)cc3Cl)nn2c1=O.
What is the InChIKey of 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is RATKZYCQNNFTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4OS2/c1-15(2,3)11-12(22)21-13(19-18-11)24-14(20-21)23-7-8-4-5-9(16)6-10(8)17/h4-6H,7H2,1-3H3.
What are the key properties of 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 401.34 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 45129586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).